Chemoinformatics as a Theoretical Chemistry Discipline

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal et al.   Journal of Chemical Information and Modeling

Ligand-Based Virtual Screening Using Bayesian Networks

(2010) Ammar Abdo et al.   Journal of Chemical Information and Modeling

Transforming Tanimoto queries on real valued vectors to range queries in Euclidian space

(2010) Thomas G. Kristensen   JOURNAL OF MATHEMATICAL CHEMISTRY

Estimation of Acid Dissociation Constants Using Graph Kernels

(2010) Matthias Rupp et al.   Molecular Informatics

The One-Class Classification Approach to Data Description and to Models Applicability Domain

(2010) Igor I. Baskin et al.   Molecular Informatics

Estimation of the applicability domain of kernel-based machine learning models for virtual screening

(2010) Nikolas Fechner et al.   Journal of Cheminformatics

Chemoinformatics—an introduction for computer scientists

(2009) Nathan Brown   ACM COMPUTING SURVEYS

Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

(2009) A Tropsha et al.   Chemistry Central Journal

From Structure-Activity to Structure-Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds

(2009) Lisa Peltason et al.   ChemMedChem

Predicting structured objects with support vector machines

(2009) Thorsten Joachims et al.   COMMUNICATIONS OF THE ACM

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

(2009) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors

(2009) Hanna Geppert et al.   Journal of Chemical Information and Modeling

Exploration of Structure−Activity Relationship Determinants in Analogue Series

(2009) Lisa Peltason et al.   JOURNAL OF MEDICINAL CHEMISTRY

Bioactivity-guided mapping and navigation of chemical space

(2009) Steffen Renner et al.   Nature Chemical Biology

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

Protein-ligand interaction prediction: an improved chemogenomics approach

(2008) Laurent Jacob et al.   BIOINFORMATICS

Scaffold Topologies. 2. Analysis of Chemical Databases

(2008) Michael J. Wester et al.   Journal of Chemical Information and Modeling

Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings

(2008) Sara N. Pollock et al.   Journal of Chemical Information and Modeling

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

Quantifying the Relationships among Drug Classes

(2008) Jérôme Hert et al.   Journal of Chemical Information and Modeling

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

(2008) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY